N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide

C28H33N5O4 — CID 123140371

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide (PubChem CID 123140371) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide
• PubChem CID: 123140371
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(c2cnc3cccnc3c2)C1
• InChI: InChI=1S/C28H33N5O4/c34-27(19-5-6-25-26(14-19)37-13-12-36-25)24(18-32-9-1-2-10-32)31-28(35)20-7-11-33(17-20)21-15-23-22(30-16-21)4-3-8-29-23/h3-6,8,14-16,20,24,27,34H,1-2,7,9-13,17-18H2,(H,31,35)
• InChIKey: FWJHJYWBPPGPFE-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide (CID 123140371) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide is O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(c2cnc3cccnc3c2)C1.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide?

The InChIKey is FWJHJYWBPPGPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c34-27(19-5-6-25-26(14-19)37-13-12-36-25)24(18-32-9-1-2-10-32)31-28(35)20-7-11-33(17-20)21-15-23-22(30-16-21)4-3-8-29-23/h3-6,8,14-16,20,24,27,34H,1-2,7,9-13,17-18H2,(H,31,35).

What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide?

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 123140371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).